1.0 2010-04-08 22:12:56 UTC 2019-11-26 03:14:21 UTC FDB017177 Cyanidin 3-(2G-glucosylrutinoside) Isolated from redcurrant berries (Ribes rubrum). Cyanidin 3-(2G-glucosylrutinoside) is found in many foods, some of which are lowbush blueberry, sour cherry, purple mangosteen, and blackcurrant. Cyanidin 3-(2G-glucosylrutinoside) Cyanidin 3-O-glucosyl-rutinoside C33H41O20 757.6666 757.219118752 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 55028-57-4 CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 MSUVUDCULKNUJL-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp -0.05 ALOGPS logs -2.28 ALOGPS solubility 4.16e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium ChemAxon average_mass 757.6666 ChemAxon mono_mass 757.219118752 ChemAxon smiles CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H41O20 ChemAxon inchi InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 ChemAxon inchikey MSUVUDCULKNUJL-UHFFFAOYSA-O ChemAxon polar_surface_area 331.51 ChemAxon refractivity 179.54 ChemAxon polarizability 72.66 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 101358 Specdb::MsMs 101359 Specdb::MsMs 101360 Specdb::MsMs 166971 Specdb::MsMs 166972 Specdb::MsMs 166973 Specdb::MsMs 3025047 Specdb::MsMs 3025048 Specdb::MsMs 3025049 Specdb::CMs 781357 Specdb::CMs 781358 Specdb::CMs 781359 Specdb::CMs 781360 Specdb::CMs 781361 Specdb::CMs 781362 Specdb::CMs 781363 Specdb::CMs 781364 Specdb::CMs 781365 Specdb::CMs 781366 Specdb::CMs 781367 Specdb::CMs 781368 Specdb::CMs 781369 Specdb::CMs 781370 Specdb::CMs 781371 Specdb::CMs 781372 Specdb::CMs 781373 Specdb::CMs 781374 Specdb::CMs 781375 Specdb::CMs 781376 Specdb::CMs 781377 Specdb::CMs 781378 Specdb::CMs 781379 Specdb::CMs 781380 Specdb::CMs 781381 Specdb::NmrOneD 24162 Specdb::NmrOneD 24163 Specdb::NmrOneD 24164 Specdb::NmrOneD 24165 Specdb::NmrOneD 24166 Specdb::NmrOneD 24167 Specdb::NmrOneD 24168 Specdb::NmrOneD 24169 Specdb::NmrOneD 24170 Specdb::NmrOneD 24171 Specdb::NmrOneD 24172 Specdb::NmrOneD 24173 Specdb::NmrOneD 24174 Specdb::NmrOneD 24175 Specdb::NmrOneD 24176 Specdb::NmrOneD 24177 Specdb::NmrOneD 24178 Specdb::NmrOneD 24179 Specdb::NmrOneD 24180 Specdb::NmrOneD 24181 HMDB37988 #<Reference:0x000055ce3196ef88> Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 0.0 0.0 0.0 mg/100 g Cloudberry Type 1 specific Rubus chamaemorus 57936 0.527526 0.52752614 0.52752614 mg/100 g Fruits Unknown generic Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.0 0.0 0.0 mg/100 g Purple mangosteen Type 1 specific Garcinia mangostana 58228 Red raspberry Type 1 specific Rubus idaeus 32247 4.74995 9.124400239 0.375499994 mg/100 g Redcurrant Type 1 specific Ribes rubrum 175228 2.118814 4.237627059 0.0 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Sour cherry Type 1 specific Prunus cerasus 140311 24.414999 43.629998843 5.199999809 mg/100 g Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 0.0 0.0 0.0 mg/100 g